Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties.

ABSTRACT: A donor-π-acceptor type series of Triphenylamine-dicyanovinylene-based chromophores (DPMN1-DPMN11) was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules DTTh and DTTz to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower band gap (2.22-2.60 eV) with broad absorption spectra in the visible region, reflecting the remarkable NLO response. Furthermore, natural bond orbital (NBO) findings revealed a str

SUBMITTER: Khalid M 

PROVIDER: S-EPMC8334849 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature